Ligand profile

CHEMBL5423658

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₂₄ClF₃N₄O₃
pchembl 9.30 ~0.5 nM
Mol. weight 532.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5423658
UniProt (similar protein)
Q99685
pchembl
9.300 (~0.5 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 532.95 Da
LogP (Crippen) 4.43
H-bond donors 1
H-bond acceptors 5
TPSA 76.46 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.35
Formula C₂₆H₂₄ClF₃N₄O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 76.5
  • −1 ≤ LogP ≤ 5 4.43
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 533.0
  • LogP ≤ 5 4.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 76.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(OCC2CNC(=O)C2)c1Cl
InChI 
InChI=1S/C26H24ClF3N4O3/c1-13-24-19(25(33(2)32-24)15-6-16(28)8-17(29)7-15)3-4-34(13)26(36)20-9-18(30)10-21(23(20)27)37-12-14-5-22(35)31-11-14/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,31,35)
InChIKey 
UJYBVEAPROIDDA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF12146

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01723.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)